PC-Compounds ::= { { id { id cid 56589421 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47 }, element { o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 12, 12, 13, 13, 13, 14, 14, 14, 16, 16, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 24, 24, 24 }, aid2 { 11, 10, 15, 4, 15, 36, 17, 37, 6, 7, 13, 14, 10, 25, 26, 11, 27, 28, 9, 10, 11, 12, 16, 29, 15, 17, 30, 31, 32, 33, 34, 35, 18, 19, 20, 21, 38, 22, 39, 40, 41, 42, 23, 24, 23, 43, 44, 45, 46, 47 }, order { double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 8, top 12, bottom 16, below 29, parity any, type tetrahedral } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47 }, conformers { { x { { 12275, 10, -4 }, { 975, 10, -3 }, { -10535, 10, -4 }, { -22343, 10, -4 }, { 36415, 10, -4 }, { 30576, 10, -4 }, { 32448, 10, -4 }, { 959, 10, -3 }, { -5328, 10, -4 }, { 15852, 10, -4 }, { 1758, 10, -3 }, { -11029, 10, -4 }, { 51763, 10, -4 }, { 31381, 10, -4 }, { -269, 10, -3 }, { -12804, 10, -4 }, { -22787, 10, -4 }, { -12918, 10, -4 }, { -19533, 10, -4 }, { -35149, 10, -4 }, { -1976, 10, -3 }, { -26378, 10, -4 }, { -26489, 10, -4 }, { -19889, 10, -4 }, { 32268, 10, -4 }, { 35929, 10, -4 }, { 37502, 10, -4 }, { 354, 10, -2 }, { -6362, 10, -4 }, { 56271, 10, -4 }, { 5593, 10, -3 }, { 54944, 10, -4 }, { 35675, 10, -4 }, { 34262, 10, -4 }, { 20493, 10, -4 }, { -7626, 10, -4 }, { -30609, 10, -4 }, { -7721, 10, -4 }, { -19539, 10, -4 }, { -43266, 10, -4 }, { -33679, 10, -4 }, { -38312, 10, -4 }, { -31623, 10, -4 }, { -31875, 10, -4 }, { -27946, 10, -4 }, { -10363, 10, -4 }, { -21383, 10, -4 } }, y { { 15252, 10, -4 }, { -22039, 10, -4 }, { -34758, 10, -4 }, { -33785, 10, -4 }, { 3869, 10, -4 }, { -10235, 10, -4 }, { 8898, 10, -4 }, { -2713, 10, -4 }, { -3475, 10, -4 }, { -11364, 10, -4 }, { 7857, 10, -4 }, { -15926, 10, -4 }, { 3173, 10, -4 }, { 13546, 10, -4 }, { -24384, 10, -4 }, { 8864, 10, -4 }, { -22542, 10, -4 }, { 12, 10, -1 }, { 17023, 10, -4 }, { -18964, 10, -4 }, { 23294, 10, -4 }, { 28314, 10, -4 }, { 31452, 10, -4 }, { 26645, 10, -4 }, { -13318, 10, -4 }, { -17491, 10, -4 }, { 3109, 10, -4 }, { 19396, 10, -4 }, { -4252, 10, -4 }, { 13048, 10, -4 }, { -3555, 10, -4 }, { -511, 10, -4 }, { 2354, 10, -3 }, { 10034, 10, -4 }, { 14643, 10, -4 }, { -42749, 10, -4 }, { -3894, 10, -3 }, { 5699, 10, -4 }, { 14705, 10, -4 }, { -16694, 10, -4 }, { -10247, 10, -4 }, { -27281, 10, -4 }, { 34662, 10, -4 }, { 40268, 10, -4 }, { 21212, 10, -4 }, { 24, 10, -1 }, { 37377, 10, -4 } }, z { { -21868, 10, -4 }, { 8137, 10, -4 }, { 10056, 10, -4 }, { 3855, 10, -4 }, { 3004, 10, -4 }, { 5022, 10, -4 }, { -10919, 10, -4 }, { -6539, 10, -4 }, { -9584, 10, -4 }, { 1775, 10, -4 }, { -13573, 10, -4 }, { -3819, 10, -4 }, { 3969, 10, -4 }, { 13916, 10, -4 }, { 5432, 10, -4 }, { -467, 10, -3 }, { -4181, 10, -4 }, { 8921, 10, -4 }, { -13768, 10, -4 }, { -11584, 10, -4 }, { 13417, 10, -4 }, { -9272, 10, -4 }, { 4321, 10, -4 }, { 27951, 10, -4 }, { 1543, 10, -3 }, { -1254, 10, -4 }, { -18752, 10, -4 }, { -12101, 10, -4 }, { -20498, 10, -4 }, { 2472, 10, -4 }, { -3611, 10, -4 }, { 13788, 10, -4 }, { 12568, 10, -4 }, { 23891, 10, -4 }, { 13857, 10, -4 }, { 15529, 10, -4 }, { 6535, 10, -4 }, { 16099, 10, -4 }, { -24384, 10, -4 }, { -46, 10, -2 }, { -18024, 10, -4 }, { -17963, 10, -4 }, { -16354, 10, -4 }, { 7695, 10, -4 }, { 32986, 10, -4 }, { 32667, 10, -4 }, { 2955, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "035F7C6D00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 793263, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 47501, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { 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17702670930200865512", "22182937 141 18272652329227687912", "22956985 138 16535655198676243250", "23419403 2 17697006482781684189", "23557571 272 18201156649945007102", "23558518 356 18409732815859900951", "23559900 14 18118958342317144940", "2748010 2 16029268946129937342", "283562 15 18337382850687331650", "350125 39 18337397019615428083", "35225 105 18194996047444947521", "4340502 62 18197788691880843161", "469060 322 18260276261090145409", "474 4 17765991705991769505", "495365 180 17758665655668507981", "57527585 21 17203328969745058168", "5845 1 15746140269739542805", "59755656 520 18199477566756231436", "6992083 37 17967813838654811980", "7226269 152 18338508750762420719", "81228 2 18268730439938862069", "84936 182 17765418860254616232", "9981440 41 17417231162079122802" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 4731, 10, -1 }, { 63, 10, -1 }, { 416, 10, -2 }, { 178, 10, -2 }, { 661, 10, -2 }, { 179, 10, -2 }, { -32, 10, -2 }, { -245, 10, -2 }, { -29, 10, -2 }, { -487, 10, -2 }, { -143, 10, -2 }, { -58, 10, -2 }, { -129, 10, -2 }, { -87, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1040491, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2565, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 3, 12, 5, 8, 11, 4, 10, 7, 1, 2, 9, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "27", "1 -0.57", "10 0.03", "11 0.49", "12 -0.12", "15 0.49", "16 -0.14", "17 -0.04", "18 -0.15", "19 -0.15", "2 -0.62", "20 0.14", "21 -0.14", "22 -0.15", "23 -0.15", "24 0.14", "3 -0.45", "36 0.4", "37 0.4", "38 0.15", "39 0.15", "4 -0.5", "43 0.15", "44 0.15", "6 0.14", "7 0.06", "8 -0.12", "9 0.42" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 22, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "9", "1 1 acceptor", "1 3 donor", "1 4 donor", "3 2 3 15 cation", "3 5 13 14 hydrophobe", "5 3 4 12 15 17 rings", "6 16 18 19 21 22 23 rings", "6 2 8 9 10 12 15 rings", "6 5 6 7 8 10 11 rings" } } }, count { heavy-atom 24, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 34 } } }